2-[(3R)-3-[4-[(3-methylimidazol-4-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide

C26H35N7O2S — CID 140535029

About 2-[(3R)-3-[4-[(3-methylimidazol-4-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide

2-[(3R)-3-[4-[(3-methylimidazol-4-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 140535029) has the molecular formula C26H35N7O2S and a molecular weight of 509.68 g/mol. Its IUPAC name is 2-[(3R)-3-[4-[(3-methylimidazol-4-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(3R)-3-[4-[(3-methylimidazol-4-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
• PubChem CID: 140535029
• Molecular Formula: C26H35N7O2S
• Molecular Weight: 509.68 g/mol
• Exact Mass: 509.26
• IUPAC Name: 2-[(3R)-3-[4-[(3-methylimidazol-4-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
• SMILES: C[C@H](CCc1ncccc1C(N)=O)N1CCC(N(Cc2ccsc2)C(=O)NCc2cncn2C)CC1
• InChI: InChI=1S/C26H35N7O2S/c1-19(5-6-24-23(25(27)34)4-3-10-29-24)32-11-7-21(8-12-32)33(16-20-9-13-36-17-20)26(35)30-15-22-14-28-18-31(22)2/h3-4,9-10,13-14,17-19,21H,5-8,11-12,15-16H2,1-2H3,(H2,27,34)(H,30,35)/t19-/m1/s1
• InChIKey: DPCSGAFNVZWHLK-LJQANCHMSA-N
• XLogP: 3.17
• TPSA: 109.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.68
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[4-[(3-methylimidazol-4-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?

The IUPAC name of 2-[(3R)-3-[4-[(3-methylimidazol-4-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (CID 140535029) is 2-[(3R)-3-[4-[(3-methylimidazol-4-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-[(3R)-3-[4-[(3-methylimidazol-4-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?

The canonical SMILES for 2-[(3R)-3-[4-[(3-methylimidazol-4-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is C[C@H](CCc1ncccc1C(N)=O)N1CCC(N(Cc2ccsc2)C(=O)NCc2cncn2C)CC1.

What is the InChIKey of 2-[(3R)-3-[4-[(3-methylimidazol-4-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?

The InChIKey is DPCSGAFNVZWHLK-LJQANCHMSA-N. The full InChI is InChI=1S/C26H35N7O2S/c1-19(5-6-24-23(25(27)34)4-3-10-29-24)32-11-7-21(8-12-32)33(16-20-9-13-36-17-20)26(35)30-15-22-14-28-18-31(22)2/h3-4,9-10,13-14,17-19,21H,5-8,11-12,15-16H2,1-2H3,(H2,27,34)(H,30,35)/t19-/m1/s1.

What are the key properties of 2-[(3R)-3-[4-[(3-methylimidazol-4-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?

2-[(3R)-3-[4-[(3-methylimidazol-4-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide has a molecular weight of 509.68 g/mol, XLogP of 3.17, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-[4-[(3-methylimidazol-4-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 140535029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).